5-bromo-1H-indole-2,3-dione;methane

C9H8BrNO2 — CID 175094676

IUPAC5-bromo-1H-indole-2,3-dione;methane
SMILESC.O=C1Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C8H4BrNO2.CH4/c9-4-1-2-6-5(3-4)7(11)8(12)10-6;/h1-3H,(H,10,11,12);1H4
InChIKeyJUSYXGWEMTVPDK-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.22
Rot. Bonds

About 5-bromo-1H-indole-2,3-dione;methane

5-bromo-1H-indole-2,3-dione;methane (PubChem CID 175094676) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 5-bromo-1H-indole-2,3-dione;methane.

Molecular Properties

Compound Name5-bromo-1H-indole-2,3-dione;methane
PubChem CID175094676
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name5-bromo-1H-indole-2,3-dione;methane
SMILESC.O=C1Nc2ccc(Br)cc2C1=O
InChIInChI=1S/C8H4BrNO2.CH4/c9-4-1-2-6-5(3-4)7(11)8(12)10-6;/h1-3H,(H,10,11,12);1H4
InChIKeyJUSYXGWEMTVPDK-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indole-2,3-dione;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole-2,3-dione;methane?
The IUPAC name of 5-bromo-1H-indole-2,3-dione;methane (CID 175094676) is 5-bromo-1H-indole-2,3-dione;methane.
What is the SMILES notation for 5-bromo-1H-indole-2,3-dione;methane?
The canonical SMILES for 5-bromo-1H-indole-2,3-dione;methane is C.O=C1Nc2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-1H-indole-2,3-dione;methane?
The InChIKey is JUSYXGWEMTVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2.CH4/c9-4-1-2-6-5(3-4)7(11)8(12)10-6;/h1-3H,(H,10,11,12);1H4.
What are the key properties of 5-bromo-1H-indole-2,3-dione;methane?
5-bromo-1H-indole-2,3-dione;methane has a molecular weight of 242.07 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole-2,3-dione;methane is sourced from PubChem (CID 175094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).